PubChemLite - Epigallocatechin 3,5-digallate (C29H22O15)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@H](OC2=C1C(=CC(=C2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O

InChI

InChI=1S/C29H22O15/c30-13-7-21-14(22(8-13)43-28(40)11-3-17(33)25(38)18(34)4-11)9-23(27(42-21)10-1-15(31)24(37)16(32)2-10)44-29(41)12-5-19(35)26(39)20(36)6-12/h1-8,23,27,30-39H,9H2/t23-,27-/m1/s1

InChIKey

RKUDRJTZBDEGNP-YIXXDRMTSA-N

Compound name

[(2R,3R)-7-hydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	611.10318	231.3
[M+Na]+	633.08512	238.2
[M-H]-	609.08862	230.8
[M+NH4]+	628.12972	234.4
[M+K]+	649.05906	229.9
[M+H-H2O]+	593.09316	218.2
[M+HCOO]-	655.09410	236.4
[M+CH3COO]-	669.10975	240.4
[M+Na-2H]-	631.07057	253.5
[M]+	610.09535	249.5
[M]-	610.09645	249.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.10318

231.3

[M+Na]+

633.08512

238.2

[M-H]-

609.08862

230.8

[M+NH4]+

628.12972

234.4

[M+K]+

649.05906

229.9

[M+H-H2O]+

593.09316

218.2

[M+HCOO]-

655.09410

236.4

[M+CH3COO]-

669.10975

240.4

[M+Na-2H]-

631.07057

253.5

[M]+

610.09535

249.5

[M]-

610.09645

249.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Epigallocatechin 3,5-digallate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe